2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione

C9H7F3N4S — CID 114909096

IUPAC2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2ccc(C(F)(F)F)cn2)nc1=S
InChIInChI=1S/C9H7F3N4S/c1-16-8(17)14-7(15-16)6-3-2-5(4-13-6)9(10,11)12/h2-4H,1H3,(H,14,15,17)
InChIKeySNHLCVSXICOSLV-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.56
Rot. Bonds1

About 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione

2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione (PubChem CID 114909096) has the molecular formula C9H7F3N4S and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione
PubChem CID114909096
Molecular FormulaC9H7F3N4S
Molecular Weight260.24 g/mol
Exact Mass260.03
IUPAC Name2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2ccc(C(F)(F)F)cn2)nc1=S
InChIInChI=1S/C9H7F3N4S/c1-16-8(17)14-7(15-16)6-3-2-5(4-13-6)9(10,11)12/h2-4H,1H3,(H,14,15,17)
InChIKeySNHLCVSXICOSLV-UHFFFAOYSA-N
XLogP2.56
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione with MolForge

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Related Compounds

5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-amine
CID 114908388
6-ethyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 114909124
8-[5-(trifluoromethyl)-2-pyridinyl]-7H-purine
CID 114909130
4-(2-methylpropyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-5-thione
CID 114909095
2-[5-(trifluoromethyl)-2-pyridinyl]-3H-imidazo[4,5-c]pyridine
CID 114909106
5,6-dichloro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 114909125
4,6-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 114909123
6-bromo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 114909112
N,N-dimethyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-amine
CID 170866049
2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine
CID 143209795
6-bromo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazol-4-amine
CID 114909040
8-[5-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-amine
CID 114909132

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione (CID 114909096) is 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione is Cn1[nH]c(-c2ccc(C(F)(F)F)cn2)nc1=S.
What is the InChIKey of 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is SNHLCVSXICOSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4S/c1-16-8(17)14-7(15-16)6-3-2-5(4-13-6)9(10,11)12/h2-4H,1H3,(H,14,15,17).
What are the key properties of 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione?
2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 260.24 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 114909096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).